2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C30H49BO3 — CID 169312055

IUPAC2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOC1C[C@H]2[C@@H]3CC[C@H]([C@H](C)/C=C/B4OC(C)(C)C(C)(C)O4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3CC132
InChIInChI=1S/C30H49BO3/c1-19(13-16-31-33-26(2,3)27(4,5)34-31)22-9-10-23-21-17-25(32-8)30-18-20(30)11-15-29(30,7)24(21)12-14-28(22,23)6/h13,16,19-25H,9-12,14-15,17-18H2,1-8H3/b16-13+/t19-,20-,21+,22-,23+,24+,25?,28-,29-,30?/m1/s1
InChIKeyZDCBRBBDALMGAT-ORJAJKJWSA-N
MW468.53 g/mol
LogP7.09
Rot. Bonds4

About 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 169312055) has the molecular formula C30H49BO3 and a molecular weight of 468.53 g/mol. Its IUPAC name is 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID169312055
Molecular FormulaC30H49BO3
Molecular Weight468.53 g/mol
Exact Mass468.38
IUPAC Name2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCOC1C[C@H]2[C@@H]3CC[C@H]([C@H](C)/C=C/B4OC(C)(C)C(C)(C)O4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3CC132
InChIInChI=1S/C30H49BO3/c1-19(13-16-31-33-26(2,3)27(4,5)34-31)22-9-10-23-21-17-25(32-8)30-18-20(30)11-15-29(30,7)24(21)12-14-28(22,23)6/h13,16,19-25H,9-12,14-15,17-18H2,1-8H3/b16-13+/t19-,20-,21+,22-,23+,24+,25?,28-,29-,30?/m1/s1
InChIKeyZDCBRBBDALMGAT-ORJAJKJWSA-N
XLogP7.09
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.53
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

(1S,2R,5S,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-5-methylhex-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 11111792
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 11732395
(2S)-2-[(1S,2R,7R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propanal
CID 169312068
(E,4R)-4-[(1S,2R,5S,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]pent-2-en-1-ol
CID 20831048
(1S,2R,5S,7R,8R,10S,11S,14R,15R)-14-[(E,2R)-4-cyclohexylbut-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 10905997
trimethylsilyl (E,3R,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2,3-dimethylhept-4-enoate
CID 102461254
(1S,2R,5S,8R,10S,11S,14R,15R)-14-[(E,2R,5S)-6-deuterio-5-ethyl-6-methylhept-3-en-2-yl]-8-methoxy-2,15-dimethylpentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 10764968
(E,2S,6R)-6-[(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-2-methylhept-4-enoic acid
CID 23583065
(1S,2R,5R,7R,8R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-[(E,2R)-tetradec-3-en-2-yl]pentacyclo[8.7.0.02,7.05,7.011,15]heptadecane
CID 101027069
(1R,2S)-2-[(1S,2R,5S,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]-1-[(2S)-oxiran-2-yl]propan-1-ol
CID 11760911
2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]pyridine
CID 169312028
(2S)-2-[(1S,2R,5R,7R,8R,10S,11S,14R,15S)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]propan-1-ol
CID 15593576

Frequently Asked Questions

What is the IUPAC name of 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 169312055) is 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is COC1C[C@H]2[C@@H]3CC[C@H]([C@H](C)/C=C/B4OC(C)(C)C(C)(C)O4)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@@H]3CC132.
What is the InChIKey of 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is ZDCBRBBDALMGAT-ORJAJKJWSA-N. The full InChI is InChI=1S/C30H49BO3/c1-19(13-16-31-33-26(2,3)27(4,5)34-31)22-9-10-23-21-17-25(32-8)30-18-20(30)11-15-29(30,7)24(21)12-14-28(22,23)6/h13,16,19-25H,9-12,14-15,17-18H2,1-8H3/b16-13+/t19-,20-,21+,22-,23+,24+,25?,28-,29-,30?/m1/s1.
What are the key properties of 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 468.53 g/mol, XLogP of 7.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E,3R)-3-[(1S,2R,5R,10S,11S,14R,15R)-8-methoxy-2,15-dimethyl-14-pentacyclo[8.7.0.02,7.05,7.011,15]heptadecanyl]but-1-enyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 169312055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).