(3Z,4aS,4bS,6aS,9Z,10aS,10bR,12aR)-3,9-bis(hydroxymethylidene)-10a,12a-dimethyl-4a,4b,5,6,6a,7,10,10b,11,12-decahydro-4H-naphtho[2,1-f]chromene-2,8-dione

C21H28O5 — CID 98506199

IUPAC(3Z,4aS,4bS,6aS,9Z,10aS,10bR,12aR)-3,9-bis(hydroxymethylidene)-10a,12a-dimethyl-4a,4b,5,6,6a,7,10,10b,11,12-decahydro-4H-naphtho[2,1-f]chromene-2,8-dione
SMILESC[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)OC(=O)/C(=C\O)C[C@@H]12
InChIInChI=1S/C21H28O5/c1-20-9-13(11-23)18(24)8-14(20)3-4-15-16(20)5-6-21(2)17(15)7-12(10-22)19(25)26-21/h10-11,14-17,22-23H,3-9H2,1-2H3/b12-10-,13-11-/t14-,15-,16+,17-,20-,21+/m0/s1
InChIKeyGVQAFQYHTSGAPN-KKVHJLMDSA-N
MW360.45 g/mol
LogP4.00
Rot. Bonds

About (3Z,4aS,4bS,6aS,9Z,10aS,10bR,12aR)-3,9-bis(hydroxymethylidene)-10a,12a-dimethyl-4a,4b,5,6,6a,7,10,10b,11,12-decahydro-4H-naphtho[2,1-f]chromene-2,8-dione

(3Z,4aS,4bS,6aS,9Z,10aS,10bR,12aR)-3,9-bis(hydroxymethylidene)-10a,12a-dimethyl-4a,4b,5,6,6a,7,10,10b,11,12-decahydro-4H-naphtho[2,1-f]chromene-2,8-dione (PubChem CID 98506199) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (3Z,4aS,4bS,6aS,9Z,10aS,10bR,12aR)-3,9-bis(hydroxymethylidene)-10a,12a-dimethyl-4a,4b,5,6,6a,7,10,10b,11,12-decahydro-4H-naphtho[2,1-f]chromene-2,8-dione.

Molecular Properties

Compound Name(3Z,4aS,4bS,6aS,9Z,10aS,10bR,12aR)-3,9-bis(hydroxymethylidene)-10a,12a-dimethyl-4a,4b,5,6,6a,7,10,10b,11,12-decahydro-4H-naphtho[2,1-f]chromene-2,8-dione
PubChem CID98506199
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(3Z,4aS,4bS,6aS,9Z,10aS,10bR,12aR)-3,9-bis(hydroxymethylidene)-10a,12a-dimethyl-4a,4b,5,6,6a,7,10,10b,11,12-decahydro-4H-naphtho[2,1-f]chromene-2,8-dione
SMILESC[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)OC(=O)/C(=C\O)C[C@@H]12
InChIInChI=1S/C21H28O5/c1-20-9-13(11-23)18(24)8-14(20)3-4-15-16(20)5-6-21(2)17(15)7-12(10-22)19(25)26-21/h10-11,14-17,22-23H,3-9H2,1-2H3/b12-10-,13-11-/t14-,15-,16+,17-,20-,21+/m0/s1
InChIKeyGVQAFQYHTSGAPN-KKVHJLMDSA-N
XLogP4.00
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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(2E,5S,8R,9S,10S,13S,14R,17S)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
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(2Z)-17-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
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CID 173240647
(2Z)-17-hydroxy-2-(methoxymethylidene)-10,13,17-trimethyl-1,4,5,6,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one
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(2Z,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-2-(hydroxymethylidene)-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 101473094
(5S,8R,9S,10S,13S,14S)-17-hydroxy-10,13-dimethyl-2-methylidene-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 22817976
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2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
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(2Z)-2-[(1,3-dimethylpyrazol-4-yl)methylidene]-17-hydroxy-10,13-dimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
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(2E,8R,9S,10S,13S,14S,17R)-17-hydroxy-2-(hydroxymethylidene)-1,10,13-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 51066539
(5S,8S,9S,10S,13R,14S)-1-hydroxy-2-(hydroxymethylidene)-10,13,17-trimethyl-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 70183614

Frequently Asked Questions

What is the IUPAC name of (3Z,4aS,4bS,6aS,9Z,10aS,10bR,12aR)-3,9-bis(hydroxymethylidene)-10a,12a-dimethyl-4a,4b,5,6,6a,7,10,10b,11,12-decahydro-4H-naphtho[2,1-f]chromene-2,8-dione?
The IUPAC name of (3Z,4aS,4bS,6aS,9Z,10aS,10bR,12aR)-3,9-bis(hydroxymethylidene)-10a,12a-dimethyl-4a,4b,5,6,6a,7,10,10b,11,12-decahydro-4H-naphtho[2,1-f]chromene-2,8-dione (CID 98506199) is (3Z,4aS,4bS,6aS,9Z,10aS,10bR,12aR)-3,9-bis(hydroxymethylidene)-10a,12a-dimethyl-4a,4b,5,6,6a,7,10,10b,11,12-decahydro-4H-naphtho[2,1-f]chromene-2,8-dione.
What is the SMILES notation for (3Z,4aS,4bS,6aS,9Z,10aS,10bR,12aR)-3,9-bis(hydroxymethylidene)-10a,12a-dimethyl-4a,4b,5,6,6a,7,10,10b,11,12-decahydro-4H-naphtho[2,1-f]chromene-2,8-dione?
The canonical SMILES for (3Z,4aS,4bS,6aS,9Z,10aS,10bR,12aR)-3,9-bis(hydroxymethylidene)-10a,12a-dimethyl-4a,4b,5,6,6a,7,10,10b,11,12-decahydro-4H-naphtho[2,1-f]chromene-2,8-dione is C[C@]12C/C(=C/O)C(=O)C[C@@H]1CC[C@H]1[C@H]2CC[C@@]2(C)OC(=O)/C(=C\O)C[C@@H]12.
What is the InChIKey of (3Z,4aS,4bS,6aS,9Z,10aS,10bR,12aR)-3,9-bis(hydroxymethylidene)-10a,12a-dimethyl-4a,4b,5,6,6a,7,10,10b,11,12-decahydro-4H-naphtho[2,1-f]chromene-2,8-dione?
The InChIKey is GVQAFQYHTSGAPN-KKVHJLMDSA-N. The full InChI is InChI=1S/C21H28O5/c1-20-9-13(11-23)18(24)8-14(20)3-4-15-16(20)5-6-21(2)17(15)7-12(10-22)19(25)26-21/h10-11,14-17,22-23H,3-9H2,1-2H3/b12-10-,13-11-/t14-,15-,16+,17-,20-,21+/m0/s1.
What are the key properties of (3Z,4aS,4bS,6aS,9Z,10aS,10bR,12aR)-3,9-bis(hydroxymethylidene)-10a,12a-dimethyl-4a,4b,5,6,6a,7,10,10b,11,12-decahydro-4H-naphtho[2,1-f]chromene-2,8-dione?
(3Z,4aS,4bS,6aS,9Z,10aS,10bR,12aR)-3,9-bis(hydroxymethylidene)-10a,12a-dimethyl-4a,4b,5,6,6a,7,10,10b,11,12-decahydro-4H-naphtho[2,1-f]chromene-2,8-dione has a molecular weight of 360.45 g/mol, XLogP of 4.00, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,4aS,4bS,6aS,9Z,10aS,10bR,12aR)-3,9-bis(hydroxymethylidene)-10a,12a-dimethyl-4a,4b,5,6,6a,7,10,10b,11,12-decahydro-4H-naphtho[2,1-f]chromene-2,8-dione is sourced from PubChem (CID 98506199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).