(2S,4R,4'aS,4'bR,10'bS,12'aS)-5-(hydroxymethyl)-8'-methoxy-12'a-methylspiro[3,4-dihydropyran-2,3'-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene]-4-ol

C24H32O5 — CID 10476114

IUPAC(2S,4R,4'aS,4'bR,10'bS,12'aS)-5-(hydroxymethyl)-8'-methoxy-12'a-methylspiro[3,4-dihydropyran-2,3'-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene]-4-ol
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)CO[C@@]3(C[C@@H](O)C(CO)=CO3)C[C@@H]12
InChIInChI=1S/C24H32O5/c1-23-8-7-19-18-6-4-17(27-2)9-15(18)3-5-20(19)21(23)10-24(29-14-23)11-22(26)16(12-25)13-28-24/h4,6,9,13,19-22,25-26H,3,5,7-8,10-12,14H2,1-2H3/t19-,20-,21+,22-,23-,24-/m1/s1
InChIKeyGPPKUGMRXBVXFJ-UNBXWCMQSA-N
MW400.52 g/mol
LogP3.53
Rot. Bonds2

About (2S,4R,4'aS,4'bR,10'bS,12'aS)-5-(hydroxymethyl)-8'-methoxy-12'a-methylspiro[3,4-dihydropyran-2,3'-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene]-4-ol

(2S,4R,4'aS,4'bR,10'bS,12'aS)-5-(hydroxymethyl)-8'-methoxy-12'a-methylspiro[3,4-dihydropyran-2,3'-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene]-4-ol (PubChem CID 10476114) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is (2S,4R,4'aS,4'bR,10'bS,12'aS)-5-(hydroxymethyl)-8'-methoxy-12'a-methylspiro[3,4-dihydropyran-2,3'-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene]-4-ol.

Molecular Properties

Compound Name(2S,4R,4'aS,4'bR,10'bS,12'aS)-5-(hydroxymethyl)-8'-methoxy-12'a-methylspiro[3,4-dihydropyran-2,3'-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene]-4-ol
PubChem CID10476114
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name(2S,4R,4'aS,4'bR,10'bS,12'aS)-5-(hydroxymethyl)-8'-methoxy-12'a-methylspiro[3,4-dihydropyran-2,3'-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene]-4-ol
SMILESCOc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)CO[C@@]3(C[C@@H](O)C(CO)=CO3)C[C@@H]12
InChIInChI=1S/C24H32O5/c1-23-8-7-19-18-6-4-17(27-2)9-15(18)3-5-20(19)21(23)10-24(29-14-23)11-22(26)16(12-25)13-28-24/h4,6,9,13,19-22,25-26H,3,5,7-8,10-12,14H2,1-2H3/t19-,20-,21+,22-,23-,24-/m1/s1
InChIKeyGPPKUGMRXBVXFJ-UNBXWCMQSA-N
XLogP3.53
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S,4R,4'aS,4'bR,10'bS,12'aS)-5-(hydroxymethyl)-8'-methoxy-12'a-methylspiro[3,4-dihydropyran-2,3'-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene]-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R,4'aS,4'bR,10'bS,12'aS)-5-(hydroxymethyl)-8'-methoxy-12'a-methylspiro[3,4-dihydropyran-2,3'-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene]-4-ol?
The IUPAC name of (2S,4R,4'aS,4'bR,10'bS,12'aS)-5-(hydroxymethyl)-8'-methoxy-12'a-methylspiro[3,4-dihydropyran-2,3'-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene]-4-ol (CID 10476114) is (2S,4R,4'aS,4'bR,10'bS,12'aS)-5-(hydroxymethyl)-8'-methoxy-12'a-methylspiro[3,4-dihydropyran-2,3'-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene]-4-ol.
What is the SMILES notation for (2S,4R,4'aS,4'bR,10'bS,12'aS)-5-(hydroxymethyl)-8'-methoxy-12'a-methylspiro[3,4-dihydropyran-2,3'-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene]-4-ol?
The canonical SMILES for (2S,4R,4'aS,4'bR,10'bS,12'aS)-5-(hydroxymethyl)-8'-methoxy-12'a-methylspiro[3,4-dihydropyran-2,3'-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene]-4-ol is COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)CO[C@@]3(C[C@@H](O)C(CO)=CO3)C[C@@H]12.
What is the InChIKey of (2S,4R,4'aS,4'bR,10'bS,12'aS)-5-(hydroxymethyl)-8'-methoxy-12'a-methylspiro[3,4-dihydropyran-2,3'-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene]-4-ol?
The InChIKey is GPPKUGMRXBVXFJ-UNBXWCMQSA-N. The full InChI is InChI=1S/C24H32O5/c1-23-8-7-19-18-6-4-17(27-2)9-15(18)3-5-20(19)21(23)10-24(29-14-23)11-22(26)16(12-25)13-28-24/h4,6,9,13,19-22,25-26H,3,5,7-8,10-12,14H2,1-2H3/t19-,20-,21+,22-,23-,24-/m1/s1.
What are the key properties of (2S,4R,4'aS,4'bR,10'bS,12'aS)-5-(hydroxymethyl)-8'-methoxy-12'a-methylspiro[3,4-dihydropyran-2,3'-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene]-4-ol?
(2S,4R,4'aS,4'bR,10'bS,12'aS)-5-(hydroxymethyl)-8'-methoxy-12'a-methylspiro[3,4-dihydropyran-2,3'-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene]-4-ol has a molecular weight of 400.52 g/mol, XLogP of 3.53, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,4'aS,4'bR,10'bS,12'aS)-5-(hydroxymethyl)-8'-methoxy-12'a-methylspiro[3,4-dihydropyran-2,3'-4,4a,4b,5,6,10b,11,12-octahydro-1H-naphtho[2,1-f]isochromene]-4-ol is sourced from PubChem (CID 10476114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).