(3S,6S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.03,7]pentadec-9-ene

C20H32O — CID 155537495

IUPAC(3S,6S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.03,7]pentadec-9-ene
SMILESC/C1=C/C[C@@H]2[C@H](C(C)C)CC[C@@]2(C)CC23OC2(C)CC[C@@H]13
InChIInChI=1S/C20H32O/c1-13(2)15-8-10-18(4)12-20-16(9-11-19(20,5)21-20)14(3)6-7-17(15)18/h6,13,15-17H,7-12H2,1-5H3/b14-6-/t15-,16-,17+,18-,19?,20?/m0/s1
InChIKeyUWVSQSHPNXDMGY-PJXBSRKKSA-N
MW288.48 g/mol
LogP5.35
Rot. Bonds1

About (3S,6S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.03,7]pentadec-9-ene

(3S,6S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.03,7]pentadec-9-ene (PubChem CID 155537495) has the molecular formula C20H32O and a molecular weight of 288.48 g/mol. Its IUPAC name is (3S,6S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.03,7]pentadec-9-ene.

Molecular Properties

Compound Name(3S,6S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.03,7]pentadec-9-ene
PubChem CID155537495
Molecular FormulaC20H32O
Molecular Weight288.48 g/mol
Exact Mass288.25
IUPAC Name(3S,6S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.03,7]pentadec-9-ene
SMILESC/C1=C/C[C@@H]2[C@H](C(C)C)CC[C@@]2(C)CC23OC2(C)CC[C@@H]13
InChIInChI=1S/C20H32O/c1-13(2)15-8-10-18(4)12-20-16(9-11-19(20,5)21-20)14(3)6-7-17(15)18/h6,13,15-17H,7-12H2,1-5H3/b14-6-/t15-,16-,17+,18-,19?,20?/m0/s1
InChIKeyUWVSQSHPNXDMGY-PJXBSRKKSA-N
XLogP5.35
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3S,6S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.03,7]pentadec-9-ene with MolForge

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Related Compounds

Ophiobolin F
CID 46173837
(1S,2S,7R,9R)-7,9-dimethyl-4-propan-2-yl-8-oxatricyclo[5.4.0.02,9]undec-3-ene
CID 162937713
(1R,3S,4R,7S,11S,12R)-1,4,8-trimethyl-12-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-4-ol
CID 139583868
(8Z)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-8-en-4-ol
CID 164665819
(1R,3R,4S,7S,8Z,11S,12S)-1,4,8-trimethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-8-en-4-ol
CID 178270112
(1R,3S,4R,7S,8Z,11R,12R)-1,3,4,8-tetramethyl-12-propan-2-yltricyclo[9.3.0.03,7]tetradec-8-en-4-ol
CID 178340199
(1R,3S,4R,7S,8Z,11S,12R)-1,4,8-trimethyl-12-(6-methylhept-5-en-2-yl)tricyclo[9.3.0.03,7]tetradec-8-en-4-ol
CID 178346399
(2R,7S)-22-methyl-23-oxaheptacyclo[13.6.1.12,7.02,7.08,22.09,14.016,21]tricosa-4,9(14),11,16(21),18-pentaene
CID 10519498
(1R,3S,4R,7S,8Z,11S,12S)-1,4,8-trimethyl-12-[(2S)-6-methylhept-5-en-2-yl]tricyclo[9.3.0.03,7]tetradec-8-en-4-ol
CID 162942039
(2R,3S,4R,5R)-2,5-dimethyl-2-(4-methylpent-3-enyl)-4,5-di(propan-2-yl)-1-oxaspiro[2.4]heptane
CID 59933836
(3R,4R,5R)-2,5-dimethyl-2-(4-methylpent-3-enyl)-4,5-di(propan-2-yl)-1-oxaspiro[2.4]heptane
CID 59933837
1,4,8-Trimethyl-12-(6-methylhept-5-en-2-yl)tricyclo[9.3.0.03,7]tetradec-8-en-4-ol
CID 75144748

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.03,7]pentadec-9-ene?
The IUPAC name of (3S,6S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.03,7]pentadec-9-ene (CID 155537495) is (3S,6S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.03,7]pentadec-9-ene.
What is the SMILES notation for (3S,6S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.03,7]pentadec-9-ene?
The canonical SMILES for (3S,6S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.03,7]pentadec-9-ene is C/C1=C/C[C@@H]2[C@H](C(C)C)CC[C@@]2(C)CC23OC2(C)CC[C@@H]13.
What is the InChIKey of (3S,6S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.03,7]pentadec-9-ene?
The InChIKey is UWVSQSHPNXDMGY-PJXBSRKKSA-N. The full InChI is InChI=1S/C20H32O/c1-13(2)15-8-10-18(4)12-20-16(9-11-19(20,5)21-20)14(3)6-7-17(15)18/h6,13,15-17H,7-12H2,1-5H3/b14-6-/t15-,16-,17+,18-,19?,20?/m0/s1.
What are the key properties of (3S,6S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.03,7]pentadec-9-ene?
(3S,6S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.03,7]pentadec-9-ene has a molecular weight of 288.48 g/mol, XLogP of 5.35, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R,9Z,11S)-3,10,14-trimethyl-6-propan-2-yl-15-oxatetracyclo[9.4.0.01,14.03,7]pentadec-9-ene is sourced from PubChem (CID 155537495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).