(4aS,6R,6aS,7aR,8R,10S,11R,11aR,12aR,12bS)-4,4,6a,12b-tetramethyl-9-methylidene-1,2,3,4a,5,6,7a,8,10,11,12,12a-dodecahydronaphtho[2,1-b]chromene-6,8,10,11,11a-pentol

C22H36O6 — CID 16655649

IUPAC(4aS,6R,6aS,7aR,8R,10S,11R,11aR,12aR,12bS)-4,4,6a,12b-tetramethyl-9-methylidene-1,2,3,4a,5,6,7a,8,10,11,12,12a-dodecahydronaphtho[2,1-b]chromene-6,8,10,11,11a-pentol
SMILESC=C1[C@@H](O)[C@H]2O[C@]3(C)[C@H](O)C[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@]2(O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H36O6/c1-11-15(24)17(26)22(27)10-13-20(4)8-6-7-19(2,3)12(20)9-14(23)21(13,5)28-18(22)16(11)25/h12-18,23-27H,1,6-10H2,2-5H3/t12-,13+,14+,15-,16+,17+,18+,20-,21-,22+/m0/s1
InChIKeyPSCOWRGKNBHDKG-QEQGRUKNSA-N
MW396.52 g/mol
LogP1.13
Rot. Bonds

About (4aS,6R,6aS,7aR,8R,10S,11R,11aR,12aR,12bS)-4,4,6a,12b-tetramethyl-9-methylidene-1,2,3,4a,5,6,7a,8,10,11,12,12a-dodecahydronaphtho[2,1-b]chromene-6,8,10,11,11a-pentol

(4aS,6R,6aS,7aR,8R,10S,11R,11aR,12aR,12bS)-4,4,6a,12b-tetramethyl-9-methylidene-1,2,3,4a,5,6,7a,8,10,11,12,12a-dodecahydronaphtho[2,1-b]chromene-6,8,10,11,11a-pentol (PubChem CID 16655649) has the molecular formula C22H36O6 and a molecular weight of 396.52 g/mol. Its IUPAC name is (4aS,6R,6aS,7aR,8R,10S,11R,11aR,12aR,12bS)-4,4,6a,12b-tetramethyl-9-methylidene-1,2,3,4a,5,6,7a,8,10,11,12,12a-dodecahydronaphtho[2,1-b]chromene-6,8,10,11,11a-pentol.

Molecular Properties

Compound Name(4aS,6R,6aS,7aR,8R,10S,11R,11aR,12aR,12bS)-4,4,6a,12b-tetramethyl-9-methylidene-1,2,3,4a,5,6,7a,8,10,11,12,12a-dodecahydronaphtho[2,1-b]chromene-6,8,10,11,11a-pentol
PubChem CID16655649
Molecular FormulaC22H36O6
Molecular Weight396.52 g/mol
Exact Mass396.25
IUPAC Name(4aS,6R,6aS,7aR,8R,10S,11R,11aR,12aR,12bS)-4,4,6a,12b-tetramethyl-9-methylidene-1,2,3,4a,5,6,7a,8,10,11,12,12a-dodecahydronaphtho[2,1-b]chromene-6,8,10,11,11a-pentol
SMILESC=C1[C@@H](O)[C@H]2O[C@]3(C)[C@H](O)C[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@]2(O)[C@H](O)[C@H]1O
InChIInChI=1S/C22H36O6/c1-11-15(24)17(26)22(27)10-13-20(4)8-6-7-19(2,3)12(20)9-14(23)21(13,5)28-18(22)16(11)25/h12-18,23-27H,1,6-10H2,2-5H3/t12-,13+,14+,15-,16+,17+,18+,20-,21-,22+/m0/s1
InChIKeyPSCOWRGKNBHDKG-QEQGRUKNSA-N
XLogP1.13
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4aS,6R,6aS,7aR,8R,10S,11R,11aR,12aR,12bS)-4,4,6a,12b-tetramethyl-9-methylidene-1,2,3,4a,5,6,7a,8,10,11,12,12a-dodecahydronaphtho[2,1-b]chromene-6,8,10,11,11a-pentol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,6R,6aS,7aR,8R,10S,11R,11aR,12aR,12bS)-4,4,6a,12b-tetramethyl-9-methylidene-1,2,3,4a,5,6,7a,8,10,11,12,12a-dodecahydronaphtho[2,1-b]chromene-6,8,10,11,11a-pentol?
The IUPAC name of (4aS,6R,6aS,7aR,8R,10S,11R,11aR,12aR,12bS)-4,4,6a,12b-tetramethyl-9-methylidene-1,2,3,4a,5,6,7a,8,10,11,12,12a-dodecahydronaphtho[2,1-b]chromene-6,8,10,11,11a-pentol (CID 16655649) is (4aS,6R,6aS,7aR,8R,10S,11R,11aR,12aR,12bS)-4,4,6a,12b-tetramethyl-9-methylidene-1,2,3,4a,5,6,7a,8,10,11,12,12a-dodecahydronaphtho[2,1-b]chromene-6,8,10,11,11a-pentol.
What is the SMILES notation for (4aS,6R,6aS,7aR,8R,10S,11R,11aR,12aR,12bS)-4,4,6a,12b-tetramethyl-9-methylidene-1,2,3,4a,5,6,7a,8,10,11,12,12a-dodecahydronaphtho[2,1-b]chromene-6,8,10,11,11a-pentol?
The canonical SMILES for (4aS,6R,6aS,7aR,8R,10S,11R,11aR,12aR,12bS)-4,4,6a,12b-tetramethyl-9-methylidene-1,2,3,4a,5,6,7a,8,10,11,12,12a-dodecahydronaphtho[2,1-b]chromene-6,8,10,11,11a-pentol is C=C1[C@@H](O)[C@H]2O[C@]3(C)[C@H](O)C[C@H]4C(C)(C)CCC[C@]4(C)[C@H]3C[C@@]2(O)[C@H](O)[C@H]1O.
What is the InChIKey of (4aS,6R,6aS,7aR,8R,10S,11R,11aR,12aR,12bS)-4,4,6a,12b-tetramethyl-9-methylidene-1,2,3,4a,5,6,7a,8,10,11,12,12a-dodecahydronaphtho[2,1-b]chromene-6,8,10,11,11a-pentol?
The InChIKey is PSCOWRGKNBHDKG-QEQGRUKNSA-N. The full InChI is InChI=1S/C22H36O6/c1-11-15(24)17(26)22(27)10-13-20(4)8-6-7-19(2,3)12(20)9-14(23)21(13,5)28-18(22)16(11)25/h12-18,23-27H,1,6-10H2,2-5H3/t12-,13+,14+,15-,16+,17+,18+,20-,21-,22+/m0/s1.
What are the key properties of (4aS,6R,6aS,7aR,8R,10S,11R,11aR,12aR,12bS)-4,4,6a,12b-tetramethyl-9-methylidene-1,2,3,4a,5,6,7a,8,10,11,12,12a-dodecahydronaphtho[2,1-b]chromene-6,8,10,11,11a-pentol?
(4aS,6R,6aS,7aR,8R,10S,11R,11aR,12aR,12bS)-4,4,6a,12b-tetramethyl-9-methylidene-1,2,3,4a,5,6,7a,8,10,11,12,12a-dodecahydronaphtho[2,1-b]chromene-6,8,10,11,11a-pentol has a molecular weight of 396.52 g/mol, XLogP of 1.13, 0 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,6R,6aS,7aR,8R,10S,11R,11aR,12aR,12bS)-4,4,6a,12b-tetramethyl-9-methylidene-1,2,3,4a,5,6,7a,8,10,11,12,12a-dodecahydronaphtho[2,1-b]chromene-6,8,10,11,11a-pentol is sourced from PubChem (CID 16655649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).