(3R,4R,4aR,8R,8aR)-4,8-bis[(4-methoxyphenyl)methoxy]-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene

C31H42O4 — CID 71475326

IUPAC(3R,4R,4aR,8R,8aR)-4,8-bis[(4-methoxyphenyl)methoxy]-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
SMILESC=C1CC[C@@H](OCc2ccc(OC)cc2)[C@]2(C)CC[C@H](C(C)C)[C@@H](OCc3ccc(OC)cc3)[C@H]12
InChIInChI=1S/C31H42O4/c1-21(2)27-17-18-31(4)28(34-19-23-8-12-25(32-5)13-9-23)16-7-22(3)29(31)30(27)35-20-24-10-14-26(33-6)15-11-24/h8-15,21,27-30H,3,7,16-20H2,1-2,4-6H3/t27-,28-,29+,30-,31+/m1/s1
InChIKeyKDRQQOVSVXGOSY-SAEUYMBFSA-N
MW478.67 g/mol
LogP7.21
Rot. Bonds9

About (3R,4R,4aR,8R,8aR)-4,8-bis[(4-methoxyphenyl)methoxy]-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene

(3R,4R,4aR,8R,8aR)-4,8-bis[(4-methoxyphenyl)methoxy]-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene (PubChem CID 71475326) has the molecular formula C31H42O4 and a molecular weight of 478.67 g/mol. Its IUPAC name is (3R,4R,4aR,8R,8aR)-4,8-bis[(4-methoxyphenyl)methoxy]-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene.

Molecular Properties

Compound Name(3R,4R,4aR,8R,8aR)-4,8-bis[(4-methoxyphenyl)methoxy]-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
PubChem CID71475326
Molecular FormulaC31H42O4
Molecular Weight478.67 g/mol
Exact Mass478.31
IUPAC Name(3R,4R,4aR,8R,8aR)-4,8-bis[(4-methoxyphenyl)methoxy]-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene
SMILESC=C1CC[C@@H](OCc2ccc(OC)cc2)[C@]2(C)CC[C@H](C(C)C)[C@@H](OCc3ccc(OC)cc3)[C@H]12
InChIInChI=1S/C31H42O4/c1-21(2)27-17-18-31(4)28(34-19-23-8-12-25(32-5)13-9-23)16-7-22(3)29(31)30(27)35-20-24-10-14-26(33-6)15-11-24/h8-15,21,27-30H,3,7,16-20H2,1-2,4-6H3/t27-,28-,29+,30-,31+/m1/s1
InChIKeyKDRQQOVSVXGOSY-SAEUYMBFSA-N
XLogP7.21
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.67
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,4aR,8R,8aR)-4,8-bis[(4-methoxyphenyl)methoxy]-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The IUPAC name of (3R,4R,4aR,8R,8aR)-4,8-bis[(4-methoxyphenyl)methoxy]-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene (CID 71475326) is (3R,4R,4aR,8R,8aR)-4,8-bis[(4-methoxyphenyl)methoxy]-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene.
What is the SMILES notation for (3R,4R,4aR,8R,8aR)-4,8-bis[(4-methoxyphenyl)methoxy]-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The canonical SMILES for (3R,4R,4aR,8R,8aR)-4,8-bis[(4-methoxyphenyl)methoxy]-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene is C=C1CC[C@@H](OCc2ccc(OC)cc2)[C@]2(C)CC[C@H](C(C)C)[C@@H](OCc3ccc(OC)cc3)[C@H]12.
What is the InChIKey of (3R,4R,4aR,8R,8aR)-4,8-bis[(4-methoxyphenyl)methoxy]-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
The InChIKey is KDRQQOVSVXGOSY-SAEUYMBFSA-N. The full InChI is InChI=1S/C31H42O4/c1-21(2)27-17-18-31(4)28(34-19-23-8-12-25(32-5)13-9-23)16-7-22(3)29(31)30(27)35-20-24-10-14-26(33-6)15-11-24/h8-15,21,27-30H,3,7,16-20H2,1-2,4-6H3/t27-,28-,29+,30-,31+/m1/s1.
What are the key properties of (3R,4R,4aR,8R,8aR)-4,8-bis[(4-methoxyphenyl)methoxy]-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene?
(3R,4R,4aR,8R,8aR)-4,8-bis[(4-methoxyphenyl)methoxy]-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene has a molecular weight of 478.67 g/mol, XLogP of 7.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,4aR,8R,8aR)-4,8-bis[(4-methoxyphenyl)methoxy]-8a-methyl-5-methylidene-3-propan-2-yl-1,2,3,4,4a,6,7,8-octahydronaphthalene is sourced from PubChem (CID 71475326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).