5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

C16H30O3 — CID 162816441

IUPAC5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
SMILESCC1(CO)CCC2C(C)(C)C(O)CCC2(C)C1CO
InChIInChI=1S/C16H30O3/c1-14(2)11-5-7-15(3,10-18)12(9-17)16(11,4)8-6-13(14)19/h11-13,17-19H,5-10H2,1-4H3
InChIKeyPUJQDHXZYPEITD-UHFFFAOYSA-N
MW270.41 g/mol
LogP2.19
Rot. Bonds2

About 5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol

5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (PubChem CID 162816441) has the molecular formula C16H30O3 and a molecular weight of 270.41 g/mol. Its IUPAC name is 5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.

Molecular Properties

Compound Name5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
PubChem CID162816441
Molecular FormulaC16H30O3
Molecular Weight270.41 g/mol
Exact Mass270.22
IUPAC Name5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
SMILESCC1(CO)CCC2C(C)(C)C(O)CCC2(C)C1CO
InChIInChI=1S/C16H30O3/c1-14(2)11-5-7-15(3,10-18)12(9-17)16(11,4)8-6-13(14)19/h11-13,17-19H,5-10H2,1-4H3
InChIKeyPUJQDHXZYPEITD-UHFFFAOYSA-N
XLogP2.19
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.41
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol with MolForge

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Related Compounds

(1S,4S,6R,9S,10R,13R,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 26196128
(1R,4R,6S,9S,10S,13S,14R)-14-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 162957274
(1S,4S,6R,9S,10S,13S)-13-(hydroxymethyl)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol
CID 101289534
1,5-bis(hydroxymethyl)-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 78072368
(3S,4aR,6aS,6aR,6bS,8aR,12aS,14aR,14bR)-8a-(hydroxymethyl)-4,4,6a,6a,11,11,14b-heptamethyl-1,2,3,4a,5,6,6b,7,8,9,10,12,12a,13,14,14a-hexadecahydropicen-3-ol
CID 11877456
(1S,4R,6S,9S,10R,12R,13S,14S)-5,5,9,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecan-6-ol
CID 44566690
(E)-5-[(1S,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
CID 177458657
(1R,4R,6S,9R,10S,13S,14S)-5,5,9,14-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadecane-6,14-diol
CID 162948206
8a-(hydroxymethyl)-4,4,6a,6a,11,11,12a,14b-octamethyl-2,3,4a,5,6,6b,7,8,9,10,12,13,14,14a-tetradecahydro-1H-picene-3,13-diol
CID 143880698
(1R,4S,6S,9R,10R,13S)-5,5,9,13-tetramethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-en-6-ol
CID 1275594
1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol
CID 14705352
(2R,3R,4S,4aR,6aR,6aS,6bR,8aR,10S,12aR,14bS)-2-(hydroxymethyl)-2,4a,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-3,4,10-triol
CID 14587365

Frequently Asked Questions

What is the IUPAC name of 5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The IUPAC name of 5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol (CID 162816441) is 5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol.
What is the SMILES notation for 5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The canonical SMILES for 5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is CC1(CO)CCC2C(C)(C)C(O)CCC2(C)C1CO.
What is the InChIKey of 5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
The InChIKey is PUJQDHXZYPEITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30O3/c1-14(2)11-5-7-15(3,10-18)12(9-17)16(11,4)8-6-13(14)19/h11-13,17-19H,5-10H2,1-4H3.
What are the key properties of 5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol?
5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol has a molecular weight of 270.41 g/mol, XLogP of 2.19, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-bis(hydroxymethyl)-1,1,4a,6-tetramethyl-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol is sourced from PubChem (CID 162816441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).