(1S,3S,8S,13S)-3,7,7-trimethyl-13-propan-2-yl-14,16-dioxatetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-ene

C20H32O2 — CID 164620153

IUPAC(1S,3S,8S,13S)-3,7,7-trimethyl-13-propan-2-yl-14,16-dioxatetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-ene
SMILESCC(C)[C@@]12CC3=C([C@@H](CO1)O2)[C@@]1(C)CCCC(C)(C)[C@@H]1CC3
InChIInChI=1S/C20H32O2/c1-13(2)20-11-14-7-8-16-18(3,4)9-6-10-19(16,5)17(14)15(22-20)12-21-20/h13,15-16H,6-12H2,1-5H3/t15-,16+,19+,20+/m1/s1
InChIKeyMVIHKJSSPLSTJD-LPWQTFTOSA-N
MW304.47 g/mol
LogP5.08
Rot. Bonds1

About (1S,3S,8S,13S)-3,7,7-trimethyl-13-propan-2-yl-14,16-dioxatetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-ene

(1S,3S,8S,13S)-3,7,7-trimethyl-13-propan-2-yl-14,16-dioxatetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-ene (PubChem CID 164620153) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (1S,3S,8S,13S)-3,7,7-trimethyl-13-propan-2-yl-14,16-dioxatetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-ene.

Molecular Properties

Compound Name(1S,3S,8S,13S)-3,7,7-trimethyl-13-propan-2-yl-14,16-dioxatetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-ene
PubChem CID164620153
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(1S,3S,8S,13S)-3,7,7-trimethyl-13-propan-2-yl-14,16-dioxatetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-ene
SMILESCC(C)[C@@]12CC3=C([C@@H](CO1)O2)[C@@]1(C)CCCC(C)(C)[C@@H]1CC3
InChIInChI=1S/C20H32O2/c1-13(2)20-11-14-7-8-16-18(3,4)9-6-10-19(16,5)17(14)15(22-20)12-21-20/h13,15-16H,6-12H2,1-5H3/t15-,16+,19+,20+/m1/s1
InChIKeyMVIHKJSSPLSTJD-LPWQTFTOSA-N
XLogP5.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,3S,8S,13S)-3,7,7-trimethyl-13-propan-2-yl-14,16-dioxatetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,8S,13S)-3,7,7-trimethyl-13-propan-2-yl-14,16-dioxatetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-ene?
The IUPAC name of (1S,3S,8S,13S)-3,7,7-trimethyl-13-propan-2-yl-14,16-dioxatetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-ene (CID 164620153) is (1S,3S,8S,13S)-3,7,7-trimethyl-13-propan-2-yl-14,16-dioxatetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-ene.
What is the SMILES notation for (1S,3S,8S,13S)-3,7,7-trimethyl-13-propan-2-yl-14,16-dioxatetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-ene?
The canonical SMILES for (1S,3S,8S,13S)-3,7,7-trimethyl-13-propan-2-yl-14,16-dioxatetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-ene is CC(C)[C@@]12CC3=C([C@@H](CO1)O2)[C@@]1(C)CCCC(C)(C)[C@@H]1CC3.
What is the InChIKey of (1S,3S,8S,13S)-3,7,7-trimethyl-13-propan-2-yl-14,16-dioxatetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-ene?
The InChIKey is MVIHKJSSPLSTJD-LPWQTFTOSA-N. The full InChI is InChI=1S/C20H32O2/c1-13(2)20-11-14-7-8-16-18(3,4)9-6-10-19(16,5)17(14)15(22-20)12-21-20/h13,15-16H,6-12H2,1-5H3/t15-,16+,19+,20+/m1/s1.
What are the key properties of (1S,3S,8S,13S)-3,7,7-trimethyl-13-propan-2-yl-14,16-dioxatetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-ene?
(1S,3S,8S,13S)-3,7,7-trimethyl-13-propan-2-yl-14,16-dioxatetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-ene has a molecular weight of 304.47 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8S,13S)-3,7,7-trimethyl-13-propan-2-yl-14,16-dioxatetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-ene is sourced from PubChem (CID 164620153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).