(1R,3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one

C20H28O3 — CID 11358997

IUPAC(1R,3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
SMILESC=C1C(=O)[C@@H]2C3=C(CC[C@@H]4C(C)(C)CC[C@H](O)[C@@]34C)C[C@H]1[C@@H]2O
InChIInChI=1S/C20H28O3/c1-10-12-9-11-5-6-13-19(2,3)8-7-14(21)20(13,4)16(11)15(17(10)22)18(12)23/h12-15,18,21,23H,1,5-9H2,2-4H3/t12-,13-,14+,15+,18+,20+/m1/s1
InChIKeyHVAQWSIZEFUTQU-BHTVYLQZSA-N
MW316.44 g/mol
LogP3.02
Rot. Bonds

About (1R,3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one

(1R,3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one (PubChem CID 11358997) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one.

Molecular Properties

Compound Name(1R,3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
PubChem CID11358997
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one
SMILESC=C1C(=O)[C@@H]2C3=C(CC[C@@H]4C(C)(C)CC[C@H](O)[C@@]34C)C[C@H]1[C@@H]2O
InChIInChI=1S/C20H28O3/c1-10-12-9-11-5-6-13-19(2,3)8-7-14(21)20(13,4)16(11)15(17(10)22)18(12)23/h12-15,18,21,23H,1,5-9H2,2-4H3/t12-,13-,14+,15+,18+,20+/m1/s1
InChIKeyHVAQWSIZEFUTQU-BHTVYLQZSA-N
XLogP3.02
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1R,3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one?
The IUPAC name of (1R,3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one (CID 11358997) is (1R,3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one.
What is the SMILES notation for (1R,3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one?
The canonical SMILES for (1R,3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one is C=C1C(=O)[C@@H]2C3=C(CC[C@@H]4C(C)(C)CC[C@H](O)[C@@]34C)C[C@H]1[C@@H]2O.
What is the InChIKey of (1R,3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one?
The InChIKey is HVAQWSIZEFUTQU-BHTVYLQZSA-N. The full InChI is InChI=1S/C20H28O3/c1-10-12-9-11-5-6-13-19(2,3)8-7-14(21)20(13,4)16(11)15(17(10)22)18(12)23/h12-15,18,21,23H,1,5-9H2,2-4H3/t12-,13-,14+,15+,18+,20+/m1/s1.
What are the key properties of (1R,3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one?
(1R,3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one has a molecular weight of 316.44 g/mol, XLogP of 3.02, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,8R,13R,16S)-4,16-dihydroxy-3,7,7-trimethyl-14-methylidenetetracyclo[11.2.1.02,11.03,8]hexadec-2(11)-en-15-one is sourced from PubChem (CID 11358997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).