(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-5-methoxy-3,4a,7,7,10a-pentamethyl-5,8,9,10-tetrahydro-2H-benzo[f]chromen-1-one

C21H32O5 — CID 13471766

IUPAC(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-5-methoxy-3,4a,7,7,10a-pentamethyl-5,8,9,10-tetrahydro-2H-benzo[f]chromen-1-one
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C21H32O5/c1-8-18(4)12-15(23)21(24)19(5)13(17(2,3)10-9-14(19)22)11-16(25-7)20(21,6)26-18/h8,11,14,16,22,24H,1,9-10,12H2,2-7H3/t14-,16-,18-,19+,20+,21-/m0/s1
InChIKeyHDGSGQNPFVMWKH-FOGZBOCSSA-N
MW364.48 g/mol
LogP2.55
Rot. Bonds2

About (3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-5-methoxy-3,4a,7,7,10a-pentamethyl-5,8,9,10-tetrahydro-2H-benzo[f]chromen-1-one

(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-5-methoxy-3,4a,7,7,10a-pentamethyl-5,8,9,10-tetrahydro-2H-benzo[f]chromen-1-one (PubChem CID 13471766) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is (3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-5-methoxy-3,4a,7,7,10a-pentamethyl-5,8,9,10-tetrahydro-2H-benzo[f]chromen-1-one.

Molecular Properties

Compound Name(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-5-methoxy-3,4a,7,7,10a-pentamethyl-5,8,9,10-tetrahydro-2H-benzo[f]chromen-1-one
PubChem CID13471766
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-5-methoxy-3,4a,7,7,10a-pentamethyl-5,8,9,10-tetrahydro-2H-benzo[f]chromen-1-one
SMILESC=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC)C=C1C(C)(C)CC[C@H](O)[C@@]12C
InChIInChI=1S/C21H32O5/c1-8-18(4)12-15(23)21(24)19(5)13(17(2,3)10-9-14(19)22)11-16(25-7)20(21,6)26-18/h8,11,14,16,22,24H,1,9-10,12H2,2-7H3/t14-,16-,18-,19+,20+,21-/m0/s1
InChIKeyHDGSGQNPFVMWKH-FOGZBOCSSA-N
XLogP2.55
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-5-methoxy-3,4a,7,7,10a-pentamethyl-5,8,9,10-tetrahydro-2H-benzo[f]chromen-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-5-methoxy-3,4a,7,7,10a-pentamethyl-5,8,9,10-tetrahydro-2H-benzo[f]chromen-1-one?
The IUPAC name of (3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-5-methoxy-3,4a,7,7,10a-pentamethyl-5,8,9,10-tetrahydro-2H-benzo[f]chromen-1-one (CID 13471766) is (3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-5-methoxy-3,4a,7,7,10a-pentamethyl-5,8,9,10-tetrahydro-2H-benzo[f]chromen-1-one.
What is the SMILES notation for (3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-5-methoxy-3,4a,7,7,10a-pentamethyl-5,8,9,10-tetrahydro-2H-benzo[f]chromen-1-one?
The canonical SMILES for (3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-5-methoxy-3,4a,7,7,10a-pentamethyl-5,8,9,10-tetrahydro-2H-benzo[f]chromen-1-one is C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](OC)C=C1C(C)(C)CC[C@H](O)[C@@]12C.
What is the InChIKey of (3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-5-methoxy-3,4a,7,7,10a-pentamethyl-5,8,9,10-tetrahydro-2H-benzo[f]chromen-1-one?
The InChIKey is HDGSGQNPFVMWKH-FOGZBOCSSA-N. The full InChI is InChI=1S/C21H32O5/c1-8-18(4)12-15(23)21(24)19(5)13(17(2,3)10-9-14(19)22)11-16(25-7)20(21,6)26-18/h8,11,14,16,22,24H,1,9-10,12H2,2-7H3/t14-,16-,18-,19+,20+,21-/m0/s1.
What are the key properties of (3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-5-methoxy-3,4a,7,7,10a-pentamethyl-5,8,9,10-tetrahydro-2H-benzo[f]chromen-1-one?
(3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-5-methoxy-3,4a,7,7,10a-pentamethyl-5,8,9,10-tetrahydro-2H-benzo[f]chromen-1-one has a molecular weight of 364.48 g/mol, XLogP of 2.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,5S,10S,10aR,10bS)-3-ethenyl-10,10b-dihydroxy-5-methoxy-3,4a,7,7,10a-pentamethyl-5,8,9,10-tetrahydro-2H-benzo[f]chromen-1-one is sourced from PubChem (CID 13471766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).