(1S,2S,5R,6R,10S,11R,12S,14S)-6,10-dimethyl-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione

C29H40O7 — CID 132540587

IUPAC(1S,2S,5R,6R,10S,11R,12S,14S)-6,10-dimethyl-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione
SMILESC[C@@H]([C@H]1CC[C@H]2[C@H]3C(=CC(=O)[C@]12C)[C@H](C)[C@]1(CCC(=O)O1)[C@H]1O[C@@H]31)[C@H]1C[C@@]2(C)O[C@@](C)(O1)OC2(C)C
InChIInChI=1S/C29H40O7/c1-14(19-13-26(5)25(3,4)35-28(7,33-19)36-26)17-8-9-18-22-16(12-20(30)27(17,18)6)15(2)29(24-23(22)32-24)11-10-21(31)34-29/h12,14-15,17-19,22-24H,8-11,13H2,1-7H3/t14-,15-,17+,18-,19+,22+,23-,24-,26+,27+,28-,29+/m0/s1
InChIKeyCOCPASNZXWPLFW-LYYQVDHISA-N
MW500.63 g/mol
LogP4.32
Rot. Bonds2

About (1S,2S,5R,6R,10S,11R,12S,14S)-6,10-dimethyl-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione

(1S,2S,5R,6R,10S,11R,12S,14S)-6,10-dimethyl-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione (PubChem CID 132540587) has the molecular formula C29H40O7 and a molecular weight of 500.63 g/mol. Its IUPAC name is (1S,2S,5R,6R,10S,11R,12S,14S)-6,10-dimethyl-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione.

Molecular Properties

Compound Name(1S,2S,5R,6R,10S,11R,12S,14S)-6,10-dimethyl-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione
PubChem CID132540587
Molecular FormulaC29H40O7
Molecular Weight500.63 g/mol
Exact Mass500.28
IUPAC Name(1S,2S,5R,6R,10S,11R,12S,14S)-6,10-dimethyl-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione
SMILESC[C@@H]([C@H]1CC[C@H]2[C@H]3C(=CC(=O)[C@]12C)[C@H](C)[C@]1(CCC(=O)O1)[C@H]1O[C@@H]31)[C@H]1C[C@@]2(C)O[C@@](C)(O1)OC2(C)C
InChIInChI=1S/C29H40O7/c1-14(19-13-26(5)25(3,4)35-28(7,33-19)36-26)17-8-9-18-22-16(12-20(30)27(17,18)6)15(2)29(24-23(22)32-24)11-10-21(31)34-29/h12,14-15,17-19,22-24H,8-11,13H2,1-7H3/t14-,15-,17+,18-,19+,22+,23-,24-,26+,27+,28-,29+/m0/s1
InChIKeyCOCPASNZXWPLFW-LYYQVDHISA-N
XLogP4.32
TPSA83.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.63
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,2S,5R,6R,10S,11R,12S,14S)-6,10-dimethyl-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione with MolForge

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Related Compounds

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16-[1-[5-(hydroxymethyl)-4-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-2,17-dimethyl-9-oxahexacyclo[10.7.0.01,3.03,8.08,10.013,17]nonadec-5-ene-4,7-dione
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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,10S,11R,12S,14S)-6,10-dimethyl-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione?
The IUPAC name of (1S,2S,5R,6R,10S,11R,12S,14S)-6,10-dimethyl-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione (CID 132540587) is (1S,2S,5R,6R,10S,11R,12S,14S)-6,10-dimethyl-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione.
What is the SMILES notation for (1S,2S,5R,6R,10S,11R,12S,14S)-6,10-dimethyl-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione?
The canonical SMILES for (1S,2S,5R,6R,10S,11R,12S,14S)-6,10-dimethyl-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione is C[C@@H]([C@H]1CC[C@H]2[C@H]3C(=CC(=O)[C@]12C)[C@H](C)[C@]1(CCC(=O)O1)[C@H]1O[C@@H]31)[C@H]1C[C@@]2(C)O[C@@](C)(O1)OC2(C)C.
What is the InChIKey of (1S,2S,5R,6R,10S,11R,12S,14S)-6,10-dimethyl-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione?
The InChIKey is COCPASNZXWPLFW-LYYQVDHISA-N. The full InChI is InChI=1S/C29H40O7/c1-14(19-13-26(5)25(3,4)35-28(7,33-19)36-26)17-8-9-18-22-16(12-20(30)27(17,18)6)15(2)29(24-23(22)32-24)11-10-21(31)34-29/h12,14-15,17-19,22-24H,8-11,13H2,1-7H3/t14-,15-,17+,18-,19+,22+,23-,24-,26+,27+,28-,29+/m0/s1.
What are the key properties of (1S,2S,5R,6R,10S,11R,12S,14S)-6,10-dimethyl-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione?
(1S,2S,5R,6R,10S,11R,12S,14S)-6,10-dimethyl-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione has a molecular weight of 500.63 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,10S,11R,12S,14S)-6,10-dimethyl-5-[(1S)-1-[(1S,3R,5R)-1,5,6,6-tetramethyl-2,7,8-trioxabicyclo[3.2.1]octan-3-yl]ethyl]spiro[13-oxatetracyclo[7.5.0.02,6.012,14]tetradec-8-ene-11,5'-oxolane]-2',7-dione is sourced from PubChem (CID 132540587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).