(2S,4R,9'R)-5',5',9'-trimethyl-2-[(9R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]

C40H64O2 — CID 5317405

IUPAC(2S,4R,9'R)-5',5',9'-trimethyl-2-[(9R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]
SMILESCC1(C)CCC[C@]2(C)C1CCC13CC(CCC12)[C@H]([C@H]1OC[C@]2(CC45CCC6C(C)(C)CCC[C@@]6(C)C4CCC2C5)O1)C3
InChIInChI=1S/C40H64O2/c1-34(2)15-7-17-36(5)29(34)13-19-38-21-26(9-11-31(36)38)28(23-38)33-41-25-40(42-33)24-39-20-14-30-35(3,4)16-8-18-37(30,6)32(39)12-10-27(40)22-39/h26-33H,7-25H2,1-6H3/t26?,27?,28-,29?,30?,31?,32?,33+,36-,37-,38?,39?,40+/m1/s1
InChIKeyUHEVLQYOSGCRMM-JQVUJYARSA-N
MW576.95 g/mol
LogP10.58
Rot. Bonds1

About (2S,4R,9'R)-5',5',9'-trimethyl-2-[(9R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]

(2S,4R,9'R)-5',5',9'-trimethyl-2-[(9R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane] (PubChem CID 5317405) has the molecular formula C40H64O2 and a molecular weight of 576.95 g/mol. Its IUPAC name is (2S,4R,9'R)-5',5',9'-trimethyl-2-[(9R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane].

Molecular Properties

Compound Name(2S,4R,9'R)-5',5',9'-trimethyl-2-[(9R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]
PubChem CID5317405
Molecular FormulaC40H64O2
Molecular Weight576.95 g/mol
Exact Mass576.49
IUPAC Name(2S,4R,9'R)-5',5',9'-trimethyl-2-[(9R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]
SMILESCC1(C)CCC[C@]2(C)C1CCC13CC(CCC12)[C@H]([C@H]1OC[C@]2(CC45CCC6C(C)(C)CCC[C@@]6(C)C4CCC2C5)O1)C3
InChIInChI=1S/C40H64O2/c1-34(2)15-7-17-36(5)29(34)13-19-38-21-26(9-11-31(36)38)28(23-38)33-41-25-40(42-33)24-39-20-14-30-35(3,4)16-8-18-37(30,6)32(39)12-10-27(40)22-39/h26-33H,7-25H2,1-6H3/t26?,27?,28-,29?,30?,31?,32?,33+,36-,37-,38?,39?,40+/m1/s1
InChIKeyUHEVLQYOSGCRMM-JQVUJYARSA-N
XLogP10.58
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.95
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2S,4R,9'R)-5',5',9'-trimethyl-2-[(9R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane] with MolForge

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Related Compounds

(1S,4R,9S,10S,13R,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 162952057
(1R,4S,9S,10S,13S,14R)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 22295571
(4R,9R,10R,14S)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 5318783
(1S,4R,9R,10R,13R,14R)-14-(chloromethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-ol
CID 101021524
2,4b,8,8,10a-pentamethyl-2,3,4,4a,5,6,7,8a,9,10-decahydro-1H-phenanthrene
CID 14264198
(1S,4R,9R,10S,13S)-5,5,9,13-tetramethyl-14-azatetracyclo[11.2.1.01,10.04,9]hexadecane
CID 23657385
(1S,9R,10R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 16667389
(1R,4R,9S,10R,13S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 59445821
5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 520687
[(1S,4S,5S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl] (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
CID 163097129
buta-1,3-diene;(1S,9R,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane
CID 143402322
3,4a,7,7,10a-pentamethyl-1,2,3,5,6,6a,8,9,10,10b-decahydrobenzo[f]chromene
CID 619276

Frequently Asked Questions

What is the IUPAC name of (2S,4R,9'R)-5',5',9'-trimethyl-2-[(9R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]?
The IUPAC name of (2S,4R,9'R)-5',5',9'-trimethyl-2-[(9R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane] (CID 5317405) is (2S,4R,9'R)-5',5',9'-trimethyl-2-[(9R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane].
What is the SMILES notation for (2S,4R,9'R)-5',5',9'-trimethyl-2-[(9R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]?
The canonical SMILES for (2S,4R,9'R)-5',5',9'-trimethyl-2-[(9R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane] is CC1(C)CCC[C@]2(C)C1CCC13CC(CCC12)[C@H]([C@H]1OC[C@]2(CC45CCC6C(C)(C)CCC[C@@]6(C)C4CCC2C5)O1)C3.
What is the InChIKey of (2S,4R,9'R)-5',5',9'-trimethyl-2-[(9R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]?
The InChIKey is UHEVLQYOSGCRMM-JQVUJYARSA-N. The full InChI is InChI=1S/C40H64O2/c1-34(2)15-7-17-36(5)29(34)13-19-38-21-26(9-11-31(36)38)28(23-38)33-41-25-40(42-33)24-39-20-14-30-35(3,4)16-8-18-37(30,6)32(39)12-10-27(40)22-39/h26-33H,7-25H2,1-6H3/t26?,27?,28-,29?,30?,31?,32?,33+,36-,37-,38?,39?,40+/m1/s1.
What are the key properties of (2S,4R,9'R)-5',5',9'-trimethyl-2-[(9R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane]?
(2S,4R,9'R)-5',5',9'-trimethyl-2-[(9R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane] has a molecular weight of 576.95 g/mol, XLogP of 10.58, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,9'R)-5',5',9'-trimethyl-2-[(9R,14R)-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]spiro[1,3-dioxolane-4,14'-tetracyclo[11.2.1.01,10.04,9]hexadecane] is sourced from PubChem (CID 5317405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).