(1S,2S,5R,6R,9S,10S,13R,15R)-2,5,9,14,14-pentamethyl-6-[(2S)-6-methylhept-5-en-2-yl]-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane

C30H50O — CID 163005813

IUPAC(1S,2S,5R,6R,9S,10S,13R,15R)-2,5,9,14,14-pentamethyl-6-[(2S)-6-methylhept-5-en-2-yl]-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane
SMILESCC(C)=CCC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@H]5CC[C@@]4(O5)[C@@]3(C)CC[C@]12C
InChIInChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-16-28(7)24-13-12-23-26(4,5)25-15-17-30(23,31-25)29(24,8)19-18-27(22,28)6/h10,21-25H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30-/m0/s1
InChIKeyLZHZZTPPPASAGI-YNCIHMFZSA-N
MW426.73 g/mol
LogP8.58
Rot. Bonds4

About (1S,2S,5R,6R,9S,10S,13R,15R)-2,5,9,14,14-pentamethyl-6-[(2S)-6-methylhept-5-en-2-yl]-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane

(1S,2S,5R,6R,9S,10S,13R,15R)-2,5,9,14,14-pentamethyl-6-[(2S)-6-methylhept-5-en-2-yl]-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane (PubChem CID 163005813) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is (1S,2S,5R,6R,9S,10S,13R,15R)-2,5,9,14,14-pentamethyl-6-[(2S)-6-methylhept-5-en-2-yl]-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane.

Molecular Properties

Compound Name(1S,2S,5R,6R,9S,10S,13R,15R)-2,5,9,14,14-pentamethyl-6-[(2S)-6-methylhept-5-en-2-yl]-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane
PubChem CID163005813
Molecular FormulaC30H50O
Molecular Weight426.73 g/mol
Exact Mass426.39
IUPAC Name(1S,2S,5R,6R,9S,10S,13R,15R)-2,5,9,14,14-pentamethyl-6-[(2S)-6-methylhept-5-en-2-yl]-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane
SMILESCC(C)=CCC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@H]5CC[C@@]4(O5)[C@@]3(C)CC[C@]12C
InChIInChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-16-28(7)24-13-12-23-26(4,5)25-15-17-30(23,31-25)29(24,8)19-18-27(22,28)6/h10,21-25H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30-/m0/s1
InChIKeyLZHZZTPPPASAGI-YNCIHMFZSA-N
XLogP8.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.73
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,2S,5R,6R,9S,10S,13R,15R)-2,5,9,14,14-pentamethyl-6-[(2S)-6-methylhept-5-en-2-yl]-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,9S,10S,13R,15R)-2,5,9,14,14-pentamethyl-6-[(2S)-6-methylhept-5-en-2-yl]-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane?
The IUPAC name of (1S,2S,5R,6R,9S,10S,13R,15R)-2,5,9,14,14-pentamethyl-6-[(2S)-6-methylhept-5-en-2-yl]-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane (CID 163005813) is (1S,2S,5R,6R,9S,10S,13R,15R)-2,5,9,14,14-pentamethyl-6-[(2S)-6-methylhept-5-en-2-yl]-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane.
What is the SMILES notation for (1S,2S,5R,6R,9S,10S,13R,15R)-2,5,9,14,14-pentamethyl-6-[(2S)-6-methylhept-5-en-2-yl]-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane?
The canonical SMILES for (1S,2S,5R,6R,9S,10S,13R,15R)-2,5,9,14,14-pentamethyl-6-[(2S)-6-methylhept-5-en-2-yl]-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane is CC(C)=CCC[C@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(C)(C)[C@H]5CC[C@@]4(O5)[C@@]3(C)CC[C@]12C.
What is the InChIKey of (1S,2S,5R,6R,9S,10S,13R,15R)-2,5,9,14,14-pentamethyl-6-[(2S)-6-methylhept-5-en-2-yl]-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane?
The InChIKey is LZHZZTPPPASAGI-YNCIHMFZSA-N. The full InChI is InChI=1S/C30H50O/c1-20(2)10-9-11-21(3)22-14-16-28(7)24-13-12-23-26(4,5)25-15-17-30(23,31-25)29(24,8)19-18-27(22,28)6/h10,21-25H,9,11-19H2,1-8H3/t21-,22+,23+,24-,25+,27+,28-,29-,30-/m0/s1.
What are the key properties of (1S,2S,5R,6R,9S,10S,13R,15R)-2,5,9,14,14-pentamethyl-6-[(2S)-6-methylhept-5-en-2-yl]-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane?
(1S,2S,5R,6R,9S,10S,13R,15R)-2,5,9,14,14-pentamethyl-6-[(2S)-6-methylhept-5-en-2-yl]-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane has a molecular weight of 426.73 g/mol, XLogP of 8.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5R,6R,9S,10S,13R,15R)-2,5,9,14,14-pentamethyl-6-[(2S)-6-methylhept-5-en-2-yl]-18-oxapentacyclo[13.2.1.01,13.02,10.05,9]octadecane is sourced from PubChem (CID 163005813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).