(R)-[6-[(R)-tert-butylsulfinyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-phenylmethanol

C54H60O4S2 — CID 139190011

IUPAC(R)-[6-[(R)-tert-butylsulfinyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-phenylmethanol
SMILESCC(C)(C)[S@@](=O)c1c2ccc(c1[C@H](O)c1ccccc1)CCc1ccc(cc1)CC2.CC(C)(C)[S@@](=O)c1c2ccc(c1[C@H](O)c1ccccc1)CCc1ccc(cc1)CC2
InChIInChI=1S/2C27H30O2S/c2*1-27(2,3)30(29)26-23-16-14-20-11-9-19(10-12-20)13-15-21(17-18-23)24(26)25(28)22-7-5-4-6-8-22/h2*4-12,17-18,25,28H,13-16H2,1-3H3/t2*25-,30+/m11/s1
InChIKeyKIOLNEKBSOIYIB-XNNACZSUSA-N
MW837.20 g/mol
LogP11.12
Rot. Bonds6

About (R)-[6-[(R)-tert-butylsulfinyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-phenylmethanol

(R)-[6-[(R)-tert-butylsulfinyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-phenylmethanol (PubChem CID 139190011) has the molecular formula C54H60O4S2 and a molecular weight of 837.20 g/mol. Its IUPAC name is (R)-[6-[(R)-tert-butylsulfinyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-phenylmethanol.

Molecular Properties

Compound Name(R)-[6-[(R)-tert-butylsulfinyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-phenylmethanol
PubChem CID139190011
Molecular FormulaC54H60O4S2
Molecular Weight837.20 g/mol
Exact Mass836.39
IUPAC Name(R)-[6-[(R)-tert-butylsulfinyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-phenylmethanol
SMILESCC(C)(C)[S@@](=O)c1c2ccc(c1[C@H](O)c1ccccc1)CCc1ccc(cc1)CC2.CC(C)(C)[S@@](=O)c1c2ccc(c1[C@H](O)c1ccccc1)CCc1ccc(cc1)CC2
InChIInChI=1S/2C27H30O2S/c2*1-27(2,3)30(29)26-23-16-14-20-11-9-19(10-12-20)13-15-21(17-18-23)24(26)25(28)22-7-5-4-6-8-22/h2*4-12,17-18,25,28H,13-16H2,1-3H3/t2*25-,30+/m11/s1
InChIKeyKIOLNEKBSOIYIB-XNNACZSUSA-N
XLogP11.12
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500837.20
LogP ≤ 511.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (R)-[6-[(R)-tert-butylsulfinyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-phenylmethanol?
The IUPAC name of (R)-[6-[(R)-tert-butylsulfinyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-phenylmethanol (CID 139190011) is (R)-[6-[(R)-tert-butylsulfinyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-phenylmethanol.
What is the SMILES notation for (R)-[6-[(R)-tert-butylsulfinyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-phenylmethanol?
The canonical SMILES for (R)-[6-[(R)-tert-butylsulfinyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-phenylmethanol is CC(C)(C)[S@@](=O)c1c2ccc(c1[C@H](O)c1ccccc1)CCc1ccc(cc1)CC2.CC(C)(C)[S@@](=O)c1c2ccc(c1[C@H](O)c1ccccc1)CCc1ccc(cc1)CC2.
What is the InChIKey of (R)-[6-[(R)-tert-butylsulfinyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-phenylmethanol?
The InChIKey is KIOLNEKBSOIYIB-XNNACZSUSA-N. The full InChI is InChI=1S/2C27H30O2S/c2*1-27(2,3)30(29)26-23-16-14-20-11-9-19(10-12-20)13-15-21(17-18-23)24(26)25(28)22-7-5-4-6-8-22/h2*4-12,17-18,25,28H,13-16H2,1-3H3/t2*25-,30+/m11/s1.
What are the key properties of (R)-[6-[(R)-tert-butylsulfinyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-phenylmethanol?
(R)-[6-[(R)-tert-butylsulfinyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-phenylmethanol has a molecular weight of 837.20 g/mol, XLogP of 11.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (R)-[6-[(R)-tert-butylsulfinyl]-5-tricyclo[8.2.2.24,7]hexadeca-1(13),4,6,10(14),11,15-hexaenyl]-phenylmethanol is sourced from PubChem (CID 139190011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).