(1S,2S)-1-[(2S)-2-methyloxiran-2-yl]-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]propane-1,2-diol

C25H40O3 — CID 163084139

IUPAC(1S,2S)-1-[(2S)-2-methyloxiran-2-yl]-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]propane-1,2-diol
SMILESC[C@H]1CC[C@@]23C1=C[C@@]1(C)CC[C@](C)(C[C@H](O)[C@H](O)[C@]4(C)CO4)[C@H]1[C@@H]2CC[C@@H]3C
InChIInChI=1S/C25H40O3/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(26)21(27)24(5)14-28-24/h12,15-17,19-21,26-27H,6-11,13-14H2,1-5H3/t15-,16-,17-,19-,20-,21-,22+,23+,24-,25-/m0/s1
InChIKeyACLFJDGGWZBSDG-FVSVLNFLSA-N
MW388.59 g/mol
LogP4.71
Rot. Bonds4

About (1S,2S)-1-[(2S)-2-methyloxiran-2-yl]-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]propane-1,2-diol

(1S,2S)-1-[(2S)-2-methyloxiran-2-yl]-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]propane-1,2-diol (PubChem CID 163084139) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is (1S,2S)-1-[(2S)-2-methyloxiran-2-yl]-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]propane-1,2-diol.

Molecular Properties

Compound Name(1S,2S)-1-[(2S)-2-methyloxiran-2-yl]-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]propane-1,2-diol
PubChem CID163084139
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Name(1S,2S)-1-[(2S)-2-methyloxiran-2-yl]-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]propane-1,2-diol
SMILESC[C@H]1CC[C@@]23C1=C[C@@]1(C)CC[C@](C)(C[C@H](O)[C@H](O)[C@]4(C)CO4)[C@H]1[C@@H]2CC[C@@H]3C
InChIInChI=1S/C25H40O3/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(26)21(27)24(5)14-28-24/h12,15-17,19-21,26-27H,6-11,13-14H2,1-5H3/t15-,16-,17-,19-,20-,21-,22+,23+,24-,25-/m0/s1
InChIKeyACLFJDGGWZBSDG-FVSVLNFLSA-N
XLogP4.71
TPSA52.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.59
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S)-1-[(2S)-2-methyloxiran-2-yl]-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]propane-1,2-diol with MolForge

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Related Compounds

1,2,4-trihydroxy-2-methyl-5-[(2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]pentan-3-one
CID 10250668
(2S,3S,4S)-5-[(1R,2S,5S,6R,7R,10R,13S,15R)-15-hydroxy-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]-2-methylpentane-1,2,3,4-tetrol
CID 10502358
(2'R,3bR,5'R,6aR)-2',4,4,5',6a-pentamethylspiro[2,3,3a,3b,5,6-hexahydrocyclopenta[a]pentalene-1,1'-cyclopentane]
CID 162786806
(1S,2R)-1-[(2S)-2-methyloxiran-2-yl]propane-1,2-diol
CID 130866295
1',5',6,6-tetramethylspiro[bicyclo[3.1.0]hexane-2,6'-cyclohexene]
CID 176698525
4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-ol
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1-[(2S,4aS,8R)-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]ethanone
CID 91749515
1-[(1aS,4S,4aS,5R,6R,8aR)-6-hydroxy-4,4a-dimethyl-1a,2,3,4,5,6,7,8-octahydronaphtho[4a,5-b]oxiren-5-yl]ethanone
CID 5326390
3,6-dimethyl-6-propan-2-yloxan-2-one
CID 140976692
7-ethyl-1,2,7-trimethylbicyclo[2.2.1]heptane
CID 142049190
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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-[(2S)-2-methyloxiran-2-yl]-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]propane-1,2-diol?
The IUPAC name of (1S,2S)-1-[(2S)-2-methyloxiran-2-yl]-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]propane-1,2-diol (CID 163084139) is (1S,2S)-1-[(2S)-2-methyloxiran-2-yl]-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]propane-1,2-diol.
What is the SMILES notation for (1S,2S)-1-[(2S)-2-methyloxiran-2-yl]-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]propane-1,2-diol?
The canonical SMILES for (1S,2S)-1-[(2S)-2-methyloxiran-2-yl]-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]propane-1,2-diol is C[C@H]1CC[C@@]23C1=C[C@@]1(C)CC[C@](C)(C[C@H](O)[C@H](O)[C@]4(C)CO4)[C@H]1[C@@H]2CC[C@@H]3C.
What is the InChIKey of (1S,2S)-1-[(2S)-2-methyloxiran-2-yl]-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]propane-1,2-diol?
The InChIKey is ACLFJDGGWZBSDG-FVSVLNFLSA-N. The full InChI is InChI=1S/C25H40O3/c1-15-8-9-25-16(2)6-7-17(25)20-22(3,12-18(15)25)10-11-23(20,4)13-19(26)21(27)24(5)14-28-24/h12,15-17,19-21,26-27H,6-11,13-14H2,1-5H3/t15-,16-,17-,19-,20-,21-,22+,23+,24-,25-/m0/s1.
What are the key properties of (1S,2S)-1-[(2S)-2-methyloxiran-2-yl]-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]propane-1,2-diol?
(1S,2S)-1-[(2S)-2-methyloxiran-2-yl]-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]propane-1,2-diol has a molecular weight of 388.59 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-[(2S)-2-methyloxiran-2-yl]-3-[(1S,2S,5S,6R,7R,10R,13S)-2,7,10,13-tetramethyl-7-tetracyclo[10.3.0.01,5.06,10]pentadec-11-enyl]propane-1,2-diol is sourced from PubChem (CID 163084139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).